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2JD2
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BU of 2jd2 by Molmil
X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with manganese
Descriptor: 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION, SULFATE ION
Authors:Henriksson, L.M, Unge, T, Jones, T.A, Mowbray, S.L.
Deposit date:2007-01-04
Release date:2007-05-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structures of Mycobacterium Tuberculosis 1-Deoxy-D- Xylulose-5-Phosphate Reductoisomerase Provide New Insights Into Catalysis.
J.Biol.Chem., 282, 2007
2JD0
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X-ray structure of mutant 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with NADPH
Descriptor: 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION
Authors:Henriksson, L.M, Unge, T, Jones, T.A, Mowbray, S.L.
Deposit date:2007-01-04
Release date:2007-05-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structures of Mycobacterium Tuberculosis 1-Deoxy-D- Xylulose-5-Phosphate Reductoisomerase Provide New Insights Into Catalysis.
J.Biol.Chem., 282, 2007
2JCX
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X-ray structure of mutant 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with fosmidomycin and NADPH
Descriptor: 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Henriksson, L.M, Unge, T, Jones, T.A, Mowbray, S.L.
Deposit date:2007-01-04
Release date:2007-05-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structures of Mycobacterium Tuberculosis 1-Deoxy-D- Xylulose-5-Phosphate Reductoisomerase Provide New Insights Into Catalysis.
J.Biol.Chem., 282, 2007
2JD1
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BU of 2jd1 by Molmil
X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with manganese and NADPH
Descriptor: 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Henriksson, L.M, Unge, T, Jones, T.A, Mowbray, S.L.
Deposit date:2007-01-04
Release date:2007-05-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of Mycobacterium Tuberculosis 1-Deoxy-D- Xylulose-5-Phosphate Reductoisomerase Provide New Insights Into Catalysis.
J.Biol.Chem., 282, 2007
2O4S
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BU of 2o4s by Molmil
Crystal Structure of HIV-1 Protease (Q7K) in Complex with Lopinavir
Descriptor: CHLORIDE ION, GLYCEROL, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, ...
Authors:Armstrong, A.A, Muzammil, S, Jakalian, A, Bonneau, P.R, Schmelmer, V, Freire, E, Amzel, L.M.
Deposit date:2006-12-04
Release date:2006-12-12
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations.
J.Virol., 81, 2007
2O4K
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Crystal Structure of HIV-1 Protease (Q7K) in Complex with Atazanavir
Descriptor: (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, CHLORIDE ION, ...
Authors:Armstrong, A.A, Muzammil, S, Jakalian, A, Bonneau, P.R, Schmelmer, V, Freire, E, Amzel, L.M.
Deposit date:2006-12-04
Release date:2006-12-12
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations.
J.Virol., 81, 2007
2M3Z
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BU of 2m3z by Molmil
NMR solution structure of HIV-1 nucleocapsid protein in complex with an inhibitor displaying a 2 inhibitors:1 NC stoichiometry
Descriptor: (3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid, NUCLEOCAPSID PROTEIN P7, ZINC ION
Authors:Goudreau, N, Hucke, O.
Deposit date:2013-01-28
Release date:2013-02-27
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Discovery and Structural Characterization of a New Inhibitor Series of HIV-1 Nucleocapsid Function: NMR Solution Structure Determination of a Ternary Complex Involving a 2:1 Inhibitor/NC Stoichiometry.
J.Mol.Biol., 425, 2013
2OOK
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BU of 2ook by Molmil
Crystal structure of a protein with unknown function (YP_749275.1) from Shewanella Frigidimarina NCIMB 400 at 1.80 A resolution
Descriptor: 1,2-ETHANEDIOL, Hypothetical protein
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2007-01-25
Release date:2007-02-06
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Open and closed conformations of two SpoIIAA-like proteins (YP_749275.1 and YP_001095227.1) provide insights into membrane association and ligand binding.
Acta Crystallogr.,Sect.F, 66, 2010
2JCO
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Crystal structure of wild type alpha-1,3 Galactosyltransferase in the absence of ligands
Descriptor: GLYCEROL, N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYL TRANSFERASE
Authors:Jamaluddin, H, Tumbale, P, Withers, S.G, Acharya, K.R, Brew, K.
Deposit date:2006-12-28
Release date:2007-06-05
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Conformational Changes Induced by Binding Udp-2F-Galactose to Alpha-1,3 Galactosyltransferase-Implications for Catalysis.
J.Mol.Biol., 369, 2007
2JCJ
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Crystal structure of alpha-1,3 Galactosyltransferase (C-terminus truncated mutant-C3) in complex with UDP and Tris
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ...
Authors:Jamaluddin, H, Tumbale, P, Withers, S.G, Acharya, K.R, Brew, K.
Deposit date:2006-12-25
Release date:2007-05-22
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Conformational Changes Induced by Binding Udp-2F-Galactose to Alpha-1,3 Galactosyltransferase-Implications for Catalysis.
J.Mol.Biol., 369, 2007
2PE0
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BU of 2pe0 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 5-Hydroxy-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-1,3-dihydro-indol-2-one COMPLEX
Descriptor: 3-phosphoinositide-dependent protein kinase 1, 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE, GLYCEROL, ...
Authors:Whitlow, M, Adler, M.
Deposit date:2007-04-01
Release date:2007-06-12
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity.
Bioorg.Med.Chem.Lett., 17, 2007
4UV9
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BU of 4uv9 by Molmil
LSD1(KDM1A)-CoREST in complex with 1-Ethyl-Tranylcypromine
Descriptor: LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate
Authors:Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C.
Deposit date:2014-08-05
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3 Å)
Cite:Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
4UVB
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BU of 4uvb by Molmil
LSD1(KDM1A)-CoREST in complex with 1-Methyl-Tranylcypromine (1S,2R)
Descriptor: LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Authors:Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C.
Deposit date:2014-08-05
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
4UVC
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BU of 4uvc by Molmil
LSD1(KDM1A)-CoREST in complex with 1-Phenyl-Tranylcypromine
Descriptor: LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Authors:Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C.
Deposit date:2014-08-05
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
1J2C
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BU of 1j2c by Molmil
Crystal structure of rat heme oxygenase-1 in complex with biliverdin IXalpha-iron cluster
Descriptor: BILIVERDINE IX ALPHA, FE (III) ION, Heme Oxygenase-1
Authors:Sugishima, M, Sakamoto, H, Noguchi, M, Fukuyama, K.
Deposit date:2002-12-29
Release date:2003-09-02
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of Rat Heme Oxygenase-1 in Complex with Biliverdin-Iron Chelate: CONFORMATIONAL CHANGE OF THE DISTAL HELIX DURING THE HEME CLEAVAGE REACTION.
J.Biol.Chem., 278, 2003
2ZVU
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BU of 2zvu by Molmil
Crystal structure of rat heme oxygenase-1 in complex with ferrous verdoheme
Descriptor: 5-OXA-PROTOPORPHYRIN IX CONTAINING FE, FORMIC ACID, Heme oxygenase 1
Authors:Sato, H, Sugishima, M, Fukuyama, K, Noguchi, M.
Deposit date:2008-11-21
Release date:2009-02-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of rat haem oxygenase-1 in complex with ferrous verdohaem: presence of a hydrogen-bond network on the distal side
Biochem.J., 419, 2009
2F1O
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BU of 2f1o by Molmil
Crystal Structure of NQO1 with Dicoumarol
Descriptor: BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE], FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1
Authors:Shaul, Y, Asher, G, Dym, O, Tsvetkov, P, Adler, J, Israel Structural Proteomics Center (ISPC)
Deposit date:2005-11-15
Release date:2006-05-16
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:The crystal structure of NAD(P)H quinone oxidoreductase 1 in complex with its potent inhibitor dicoumarol.
Biochemistry, 45, 2006
4GD3
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BU of 4gd3 by Molmil
Structure of E. coli hydrogenase-1 in complex with cytochrome b
Descriptor: CARBONMONOXIDE-(DICYANO) IRON, CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, ...
Authors:Volbeda, A, Fontecilla-Camps, J.C, Darnault, C.
Deposit date:2012-07-31
Release date:2013-01-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Crystal Structure of the O(2)-Tolerant Membrane-Bound Hydrogenase 1 from Escherichia coli in Complex with Its Cognate Cytochrome b.
Structure, 21, 2013
4UV8
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LSD1(KDM1A)-CoREST in complex with 1-Benzyl-Tranylcypromine
Descriptor: LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Authors:Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C.
Deposit date:2014-08-05
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
4UVA
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BU of 4uva by Molmil
LSD1(KDM1A)-CoREST in complex with 1-Methyl-Tranylcypromine (1R,2S)
Descriptor: LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS)-4a-[(1S,3E)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate
Authors:Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C.
Deposit date:2014-08-05
Release date:2014-09-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
4XBF
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BU of 4xbf by Molmil
Structure of LSD1:CoREST in complex with ssRNA
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ...
Authors:Luka, Z, Loukachevitch, L.V, Martin, W.J, Wagner, C, Reiter, N.J.
Deposit date:2014-12-16
Release date:2016-04-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.803 Å)
Cite:G-quadruplex RNA binding and recognition by the lysine-specific histone demethylase-1 enzyme.
RNA, 22, 2016
4WHA
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BU of 4wha by Molmil
Lipoxygenase-1 (soybean) L546A/L754A mutant
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, FE (III) ION, ...
Authors:Scouras, A.D, Carr, C.A.M, Hu, S, Klinman, J.P.
Deposit date:2014-09-21
Release date:2014-11-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Extremely elevated room-temperature kinetic isotope effects quantify the critical role of barrier width in enzymatic C-H activation.
J.Am.Chem.Soc., 136, 2014
6YKA
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BU of 6yka by Molmil
Asymmetric [Fe]-hydrogenase from Methanolacinia paynteri apo and in complex with FeGP at 2.1-A resolution
Descriptor: 1,2-ETHANEDIOL, 5,10-methenyltetrahydromethanopterin hydrogenase, GLYCEROL, ...
Authors:Wagner, T, Huang, G, Arriaza-Gallardo, F.J, Shima, S.
Deposit date:2020-04-06
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Hydride Transfer Process in NADP-dependent Methylene-tetrahydromethanopterin Dehydrogenase.
J.Mol.Biol., 432, 2020
6YK9
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BU of 6yk9 by Molmil
[Fe]-hydrogenase from Methanolacinia paynteri with bound guanylylpyridinol at 1.7-A resolution
Descriptor: 1,2-ETHANEDIOL, 5'-O-[(S)-{[2-(carboxymethyl)-6-hydroxy-3,5-dimethylpyridin-4-yl]oxy}(hydroxy)phosphoryl]guanosine, 5,10-methenyltetrahydromethanopterin hydrogenase, ...
Authors:Wagner, T, Huang, G, Arriaza-Gallardo, F.J, Shima, S.
Deposit date:2020-04-06
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Hydride Transfer Process in NADP-dependent Methylene-tetrahydromethanopterin Dehydrogenase.
J.Mol.Biol., 432, 2020
8F4F
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RT XFEL structure of Photosystem II 500 microseconds after the third illumination at 2.03 Angstrom resolution
Descriptor: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
Authors:Bhowmick, A, Hussein, R, Bogacz, I, Simon, P.S, Ibrahim, M, Chatterjee, R, Doyle, M.D, Cheah, M.H, Fransson, T, Chernev, P, Kim, I.-S, Makita, H, Dasgupta, M, Kaminsky, C.J, Zhang, M, Gatcke, J, Haupt, S, Nangca, I.I, Keable, S.M, Aydin, O, Tono, K, Owada, S, Gee, L.B, Fuller, F.D, Batyuk, A, Alonso-Mori, R, Holton, J.M, Paley, D.W, Moriarty, N.W, Mamedov, F, Adams, P.D, Brewster, A.S, Dobbek, H, Sauter, N.K, Bergmann, U, Zouni, A, Messinger, J, Kern, J, Yano, J, Yachandra, V.K.
Deposit date:2022-11-10
Release date:2023-03-22
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Structural evidence for intermediates during O 2 formation in photosystem II.
Nature, 617, 2023

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